Molecular quantum chemical data sets and databases for machine learning potentials
The field of computational chemistry is increasingly leveraging machine learning (ML)
potentials to predict molecular properties with high accuracy and efficiency, providing a …
potentials to predict molecular properties with high accuracy and efficiency, providing a …
COMPAS-3: a dataset of peri-condensed polybenzenoid hydrocarbons
A Wahab, R Gershoni-Poranne - Physical Chemistry Chemical Physics, 2024 - pubs.rsc.org
We introduce the third installment of the COMPAS Project–a COMputational database of
Polycyclic Aromatic Systems, focused on peri-condensed polybenzenoid hydrocarbons. In …
Polycyclic Aromatic Systems, focused on peri-condensed polybenzenoid hydrocarbons. In …
Quantum chemical properties of chlorinated polycyclic aromatic hydrocarbons for delta machine learning
D Frolov, I Ibraev, I Sedov - bioRxiv, 2024 - biorxiv.org
Promising Δ-machine learning approaches aim to correct the values of molecular properties
obtained with computationally inexpensive methods to the accuracy of higher levels of …
obtained with computationally inexpensive methods to the accuracy of higher levels of …